3,4,8-trimethyl(2-14C)-3H-imidazo[4,5-f]quinoxalin-2-amine

• ChemBase ID: 160528
• Molecular Formular: C12H13N5
• Molecular Mass: 229.25766199
• Monoisotopic Mass: 229.12033743
• SMILES: c1(cnc2c(n1)c1c(c(c2)C)n([14c](n1)N)C)C
• Canonical SMILES: Cc1cnc2c(n1)c1n[14c](n(c1c(c2)C)C)N
• InChI: InChI=1S/C12H13N5/c1-6-4-8-9(15-7(2)5-14-8)10-11(6)17(3)12(13)16-10/h4-5H,1-3H3,(H2,13,16)/i12+2
• InChIKey: LAZSIJHHPMHKQI-HVRMQOCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,8-trimethyl(2-^1^4C)-3H-imidazo[4,5-f]quinoxalin-2-amine
• IUPAC Traditional name: 3,4,8-trimethyl(2-^1^4C)imidazo[4,5-f]quinoxalin-2-amine
• Synonyms: 3,4,8-Trimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine-2-14C; 2-Amino-3,4,8-trimethyl-3H-imidazo[4,5-f]quinoxaline-2-14C

Database IDs

• CAS Number: 210100-52-0
• PubChem SID: 162254663
• PubChem CID: 45038155

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1591518
• LogD (pH = 7.4): 1.3068432
• Log P: 1.3091283
• Molar Refractivity: 65.064 cm^3
• Polarizability: 26.839048 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A631200

A mutagenic/carcinogenic heterocyclic amine formation in fried beef steak.

REFERENCES

• Environmental Health Perspectives, 67, 17, (1986)
• Sugimura, T., et al.: Mutation Research, 290, 43 (1986)
• Eisenbrand & Tang: Toxicology, 84, 1 (1986)
• Vikse, R., et al.: Mutation Research, 298, 207 (1993)